This paper describes methods for modelling two enzyme families, flavin-containing monoxygenases (FMOs) and uridine 5′-diphospho-glucuronosyltransferases (UGTs), to predict reactivity to drug metabolism. It builds on the metabolism modelling methods within the StarDrop™ P450 module now replaced by the Metabolism module.

modelling FMOs and UGTs


There are several enzyme families involved throughout the drug metabolism process. These include flavin-containing monooxygenases (FMOs), which can catalyse oxidation reactions during the modification phase of drug metabolism, and uridine 5′-diphospho-glucuronosyltransferases (UGTs), the most important class of drug conjugation enzymes. UGTs catalyse glucuronidation reactions.

In this work, the team shares a study of the rate limiting steps of product formation for FMOs and UGTs, based on density functional theory calculations. They build models to calculate the activation energy of the rate-limiting steps for FMO oxidation and UGT glucuronidation at potential sites of metabolism on a compound, validated with experimental data.

Citation details

M. Öeren, P. J. Walton, P. A. Hunt, D. J. Ponting, M. D. Segall, J. Comput.-Aided Mol. Des., 2021, 35(4) pp. 541-555. DOI: 10.1007/s10822-020-00321-1

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